In Silico Repurposed Drugs against Monkeypox Virus원숭이 수두 바이러스에 대한 In Silico 재활용 약물Article Published on 2022-08-182022-09-11 Journal: Molecules [Category] Fulltext, 변종, 신약개발, 원숭이두창, [키워드] approved binding caused COVID-19 pandemic demonstrated disease drug Drug repurposing Epidemic Europe FDA food in silico in viral incidence molecular molecular dynamics molecules Monkeypox Mutation outbreak poxvirus poxviruses poxviruses. predicted Protein Replication Research spread to suppress tecovirimat Treatment US Food and Drug Administration variants Viral proteins viral replication Virtual screening virus [DOI] 10.3390/molecules27165277 PMC 바로가기 [Article Type] Article
Computational repurposing approach for targeting the critical spike mutations in B.1.617.2 (delta), AY.1 (delta plus) and C.37 (lambda) SARS-CoV-2 variants using exhaustive structure-based virtual screening, molecular dynamic simulations and MM-PBSA methods철저한 구조 기반 가상 스크리닝, 분자 역학 시뮬레이션을 사용하여 B.1.617.2(델타), AY.1(델타 플러스) 및 C.37(람다) SARS-CoV-2 변이체에서 중요한 스파이크 돌연변이를 타겟팅하기 위한 전산 용도 변경 접근 방식 및 MM-PBSA 방법Article Published on 2022-08-012022-09-11 Journal: Computers in biology and medicine [Category] COVID19(2023년), SARS, 변종, 신약개발, [키워드] ACE-2 acute respiratory syndrome acute respiratory syndrome coronavirus angiotensin angiotensin-converting enzyme 2 approach Area atovaquone AY.1 B.1.617.2 binding affinity binding site candidate causative agent complex complexes Compound contagious contribute coronavirus coronavirus disease Coronavirus disease 2019 COVID-19 Critical Delta delta variant Delta variants docking result docking results drug Drug repurposing drug-likeness drugs eight enzyme FDA approved drug FDA approved Drugs followed by genomic help heparin highest binding affinity Host hydrogen Hydrogen bond identify in silico inhibiting inhibitor inhibitors interact Interaction interactions Lambda Ligand MD simulation MD simulations molecular molecular docking molecular dynamics Molecular dynamics simulation Molecular mechanics morbidity and mortality mortality rates Mutation mutations Praziquantel Protein Proteins RBD Receptor-binding domain reported Research researcher residue SARS-CoV-2 SARS-CoV-2 RBD SARS-CoV-2 variant selected severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 Simulation spike spike mutation Spike protein stability surface surface area targets the receptor-binding domain the spike protein variant variants variants of concern viral cell Virtual screening VoC was done was performed wild type Wuhan Wuhan, China [DOI] 10.1016/j.compbiomed.2022.105709 PMC 바로가기 [Article Type] Article
A computational approach to drug repurposing using graph neural networksResearch article Published on 2022-08-012022-10-05 Journal: Computers in biology and medicine [Category] Coronavirus, 신약개발, [키워드] approach approved drug approved drugs baseline complex interaction Computational pharmacology coronavirus disease COVID-19 database dataset Diseases drug drug repositioning Drug repurposing drugs Efficacy generate Genes Graph neural networks heterogeneous identify indication Link prediction majority predict predicted representing the disease Treatment [DOI] 10.1016/j.compbiomed.2022.105992 [Article Type] Research article
In-silico screening and in-vitro assay show the antiviral effect of Indomethacin against SARS-CoV-2In-silico 스크리닝 및 in-vitro assay는 SARS-CoV-2에 대한 Indomethacin의 항바이러스 효과를 보여줍니다Article Published on 2022-08-012022-09-11 Journal: Computers in biology and medicine [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] acute respiratory syndrome acute respiratory syndrome coronavirus Analysis analyzed anti-inflammatory drug Antiviral effect applied can be used caused cellular Comparative Compound compounds Computational drug coronavirus coronavirus disease COVID-19 CTD death Differential gene expression drug drug candidate drug candidates Drug repurposing epithelial cell epithelial cells Gene Expression Host host response human cell human cells human lung human lung epithelial cells humans in-silico In-vitro in-vitro assay indomethacin Infection investigated moderate molecules mRNA expression profile nonsteroidal anti-inflammatory drug Perspective Protein responsible SARS-CoV-2 SARS-COV-2 infection severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 Spread tested the SARS-CoV-2 therapeutic Toxicogenomics treat Treatment Vaccine Vero CCL-81 cell Vero CCL-81 cells viral infection Virtual screening Vitamin was performed [DOI] 10.1016/j.compbiomed.2022.105788 PMC 바로가기 [Article Type] Article
KG-Predict: A knowledge graph computational framework for drug repurposingResearch article Published on 2022-08-012022-10-05 Journal: Journal of biomedical informatics [Category] 신약개발, [키워드] Alzheimer’s disease applied association AUROC biochemical candidate drug characteristic clinical trial complex composed Computational prediction framework database drug Drug discovery Drug repurposing drugs experiments Genetic genotypic heterogeneous information interactions knowledge Knowledge graph limitation offered phenotypic the mean therapeutic [DOI] 10.1016/j.jbi.2022.104133 [Article Type] Research article
Computational investigation of drug bank compounds against 3C-like protease (3CL pro) of SARS-CoV-2 using deep learning and molecular dynamics simulation딥 러닝 및 분자 역학 시뮬레이션을 사용한 SARS-CoV-2의 3C 유사 프로테아제(3CL pro)에 대한 약물 은행 화합물의 전산 조사Article Published on 2022-08-012022-09-11 Journal: Molecular diversity [Category] SARS, 신약개발, 치료제, [키워드] 3CL pro 3CLpro acid binding binding affinity blocking checked Chymotrypsin-like protease Compound condition COVID-19 COVID-19 pandemic database deep deep learning develop drug Drug Bank Drug bank database Drug repurposing Efficacy enzyme evaluate Final FIVE initial initial stage Methylphosphonic acid molecular docking molecular dynamics Molecular dynamics simulation parameter protease Regression model responsible RMSD RMSF SARS-CoV-2 SARS-CoV-2 virus screened tested the SARS-CoV-2 virus urea [DOI] 10.1007/s11030-021-10330-3 PMC 바로가기 [Article Type] Article
Modulating Fingolimod (FTY720) Anti-SARS-CoV-2 Activity Using a PLGA-Based Drug Delivery SystemArticle Published on 2022-07-182022-10-04 Journal: ACS applied bio materials [Category] COVID19(2023년), SARS, 신약개발, [키워드] activity Anti-SARS-CoV-2 Activity Antiviral antiviral activity cell line Combination concentrations confocal microscopy COVID-19 COVID-19 case Cytometry death delivery develop Disease progression drug Drug repurposing encapsulation exhibit fingolimod Flow FTY720 less Lysosomes macropinocytosis nanoparticle Nanotechnology occur pathway PLGA PLGA-based nanoparticles reduce Safe System therapy for COVID-19 Toxicity Treatment Vaccine viral infection Viral transmission [DOI] 10.1021/acsabm.2c00349 PMC 바로가기 [Article Type] Article
Drug repurposing based on a quantum-inspired method versus classical fingerprinting uncovers potential antivirals against SARS-CoV-2고전적 지문과 비교하여 양자에서 영감을 받은 방법을 기반으로 한 약물 용도 변경은 SARS-CoV-2에 대한 잠재적인 항바이러스제를 밝혀냅니다.Article Published on 2022-07-182022-09-11 Journal: PLoS Computational Biology [Category] COVID19(2023년), SARS, 변종, 신약개발, 치료제, [키워드] accelerated Algorithm Alpha Antiviral antiviral therapeutics approach approved B.1.1.7 B.1.351 B.1.617.2 Beta binary BMS-986094 Cell culture classical cobalamin Combination comparison Comparisons complex complexity Compound compounds computational resource computational resources COVID-19 pandemic cytotoxicity Delta demonstrated Drug repurposing DrugBank database Efficacy England evaluate form GS-6620 IC50 identify in vitro inhibit inhibited inhibitors inhibitory concentration limit maximum optimization overlap pace parameter predicted problem RdRP Remdesivir replication of SARS-CoV-2 resolved RNA-dependent RNA polymerase SARS-CoV-2 SARS-COV-2 infection screening method several variant several variants strain these compound these compounds vitamin B12 while [DOI] 10.1371/journal.pcbi.1010330 PMC 바로가기 [Article Type] Article
Potential COVID-19 Therapies from Computational Repurposing of Drugs and Natural Products against the SARS-CoV-2 HelicaseSARS-CoV-2 헬리카제에 대한 약물 및 천연물의 전산 용도 변경으로 인한 잠재적인 COVID-19 치료법Article Published on 2022-07-122022-09-11 Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 신약개발, 치료제, [키워드] analgesic anticancer Anticoagulant Antihistamine Antihistamines Antiviral agents antivirals antrafenine applied approach aprepitant AutoDock vina binding energy cabotegravir calculate COVID-19 COVID-19 therapy COVID-19 treatments dicoumarol drug Drug repurposing drugs epirubicin Evidence fexofenadine Helicase in silico in vitro in vivo molecular molecular docking molecular dynamics natural non-structural protein nsp13 Potential potential COVID-19 treatments product Protein reported Repurposed drug Repurposed drugs repurposing RSV-604 SARS-CoV-2 Screen tandem the SARS-CoV-2 Treatment Virtual screening [DOI] 10.3390/ijms23147704 PMC 바로가기 [Article Type] Article
Long COVID and its ManagementReview Published on 2022-07-112022-10-04 Journal: International Journal of Biological Sciences [Category] COVID19(2023년), SARS, 신약개발, [키워드] accumulated Complication COVID COVID-19 diagnostic Drug repurposing Health Infection knowledge Long Long COVID management pandemic of COVID-19 Patient post-acute COVID syndrome (PACS) post-acute sequelae of SARS-CoV-2 (PASC) professional public health crisis resource risk risk factor Risk factors SARS SARS-CoV-2 Symptom syndrome Vaccine while with COVID-19 [DOI] 10.7150/ijbs.75056 PMC 바로가기 [Article Type] Review